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Molecule
3,5-Dimethylbenzeneacetonitrile
CAS: 39101-54-7 · C10H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39101-54-7
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
39101-54-7
SMILES
Cc1cc(C)cc(CC#N)c1
InChI Key
LMUKNQSVBFEUKR-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3
Names and Synonyms
- 3,5-Dimethylbenzeneacetonitrile Synonym
- Benzeneacetonitrile, 3,5-dimethyl- Synonym
- Acetonitrile, (3,5-xylyl)- Synonym
- 3,5-Dimethylbenzeneacetonitrile Synonym
- (3,5-Dimethylphenyl)acetonitrile Synonym
- 3,5-Dimethylbenzyl cyanide Synonym
- 2-(3,5-Dimethylphenyl)acetonitrile Synonym
- 1-Cyanomethyl-3,5-dimethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 132 °C | CAS Common Chemistry |
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999998 g/mol | RDKit | |
| 145.205 g/mol | RDKit | |
| Canonical SMILES | N#CCC=1C=C(C=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c1-8-5-9(2)7-10(6-8)3-4-11/h5-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LMUKNQSVBFEUKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 3,5-Dimethylbenzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3695200000000005 | RDKit |
| 2.3695 | RDKit | |
| Molar Refractivity | 45.233000000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 145.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
